Mercurial > repos > bgruening > openbabel_filter
diff change_title_to_metadata_value.py @ 16:988085c7a0ea draft default tip
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
author | bgruening |
---|---|
date | Thu, 15 Aug 2024 11:06:01 +0000 |
parents | 8ee975c49a3d |
children |
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--- a/change_title_to_metadata_value.py Tue Nov 10 20:35:59 2020 +0000 +++ b/change_title_to_metadata_value.py Thu Aug 15 11:06:01 2024 +0000 @@ -11,6 +11,7 @@ import string from openbabel import openbabel, pybel + openbabel.obErrorLog.StopLogging() @@ -19,14 +20,19 @@ description="Change the title from a molecule file to metadata \ value of a given-id of the same molecule file.", ) - parser.add_argument('--infile', '-i', required=True, - help="path to the input file") - parser.add_argument('--outfile', '-o', required=True, - help="path to the output file") - parser.add_argument('--key', '-k', required=True, - help="the metadata key from the sdf file which should inlcude the new title") - parser.add_argument('--random', '-r', action="store_true", - help="Add random suffix to the title.") + parser.add_argument("--infile", "-i", required=True, help="path to the input file") + parser.add_argument( + "--outfile", "-o", required=True, help="path to the output file" + ) + parser.add_argument( + "--key", + "-k", + required=True, + help="the metadata key from the sdf file which should inlcude the new title", + ) + parser.add_argument( + "--random", "-r", action="store_true", help="Add random suffix to the title." + ) args = parser.parse_args() @@ -35,8 +41,11 @@ if args.key in mol.data: mol.title = mol.data[args.key] if args.random: - suffix = ''.join(random.choice(string.ascii_lowercase + string.digits) for _ in range(13)) - mol.title += '__%s' % suffix + suffix = "".join( + random.choice(string.ascii_lowercase + string.digits) + for _ in range(13) + ) + mol.title += "__%s" % suffix output.write(mol) output.close()